LAMMPS (8 Apr 2021)
  using 1 OpenMP thread(s) per MPI task
# 2D overdamped active brownian particle dynamics (ABP)
# with WCA potential

variable        gamma_t string 1.0
variable        gamma_r string 1.0
variable        temp string 1.0
variable        seed equal 1974019
variable        fp string 4.0
variable        params string ${temp}_${gamma_t}_${gamma_r}_${fp}
variable        params string 1.0_${gamma_t}_${gamma_r}_${fp}
variable        params string 1.0_1.0_${gamma_r}_${fp}
variable        params string 1.0_1.0_1.0_${fp}
variable        params string 1.0_1.0_1.0_4.0

units           lj
atom_style      hybrid dipole sphere
WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:156)
dimension       2
newton off

lattice         sq 0.4
Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
region          box block -16 16 -16 16 -0.2 0.2
create_box      1 box
Created orthogonal box = (-25.298221 -25.298221 -0.31622777) to (25.298221 25.298221 0.31622777)
  2 by 2 by 1 MPI processor grid
create_atoms    1 box
Created 1024 atoms
  create_atoms CPU = 0.001 seconds
mass            * 1.0
set             type  * dipole/random ${seed} 1.0
set             type  * dipole/random 1974019 1.0
Setting atom values ...
  1024 settings made for dipole/random
velocity        all create 1.0 1 loop geom

# more careful with neighbors since higher diffusion in abps
neighbor        1.0 bin
neigh_modify    every 1 delay 1 check yes

# WCA potential (purely repulsive)
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.1224
pair_modify shift yes

# overdamped brownian dynamics time-step
fix         step all brownian/sphere ${temp} ${seed} gamma_t ${gamma_t} gamma_r ${gamma_r}
fix         step all brownian/sphere 1.0 ${seed} gamma_t ${gamma_t} gamma_r ${gamma_r}
fix         step all brownian/sphere 1.0 1974019 gamma_t ${gamma_t} gamma_r ${gamma_r}
fix         step all brownian/sphere 1.0 1974019 gamma_t 1.0 gamma_r ${gamma_r}
fix         step all brownian/sphere 1.0 1974019 gamma_t 1.0 gamma_r 1.0
# self-propulsion force along the dipole direction
fix         activity all propel/self dipole ${fp}
fix         activity all propel/self dipole 4.0
fix         2 all enforce2d

compute press all pressure NULL virial

thermo_style    custom step pe ke c_press

#equilibration
timestep        0.0000000001
thermo          100
run             5000
Neighbor list info ...
  update every 1 steps, delay 1 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.1224
  ghost atom cutoff = 2.1224
  binsize = 1.0612, bins = 48 48 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton off
      pair build: half/bin/newtoff
      stencil: half/bin/2d/newtoff
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes
Step PotEng KinEng c_press 
       0            0   0.99902344  -0.53979198 
     100            0 1.0503521e+10  -0.53983092 
     200            0 1.0390343e+10   -0.5398287 
     300            0 1.0493441e+10  -0.53979247 
     400            0 1.0545991e+10  -0.53978678 
     500            0 1.0266398e+10  -0.53986297 
     600            0 1.0484775e+10  -0.53978746 
     700            0 1.0583596e+10  -0.53969114 
     800            0 1.0521919e+10  -0.53968754 
     900            0 1.0492019e+10  -0.53958643 
    1000            0 1.0298052e+10  -0.53949872 
    1100            0 1.0531424e+10  -0.53955431 
    1200            0 1.0635635e+10  -0.53960048 
    1300            0 1.0633405e+10  -0.53966331 
    1400            0 1.0195401e+10  -0.53968849 
    1500            0 1.0593758e+10  -0.53969763 
    1600            0 1.0425238e+10  -0.53971936 
    1700            0 1.0470017e+10  -0.53981957 
    1800            0 1.0545953e+10  -0.53987747 
    1900            0 1.0425015e+10  -0.53990412 
    2000            0 1.0655092e+10   -0.5399511 
    2100            0 1.0197224e+10  -0.53988687 
    2200            0 1.0448012e+10  -0.53986066 
    2300            0 1.0355268e+10  -0.53980415 
    2400            0 1.0246979e+10  -0.53979737 
    2500            0 1.0021539e+10   -0.5397919 
    2600            0 1.0200824e+10   -0.5397575 
    2700            0 1.0721591e+10  -0.53973512 
    2800            0 1.0354562e+10   -0.5397127 
    2900            0 1.0306795e+10   -0.5396946 
    3000            0 1.0301339e+10  -0.53968642 
    3100            0 1.0435826e+10  -0.53970945 
    3200            0 1.019524e+10  -0.53969746 
    3300            0 1.0550481e+10  -0.53967977 
    3400            0 1.0283446e+10  -0.53971102 
    3500            0 1.0956695e+10  -0.53976173 
    3600            0 1.0271033e+10  -0.53983632 
    3700            0 1.0389461e+10  -0.53977293 
    3800            0 1.0680515e+10  -0.53977425 
    3900            0 1.0072183e+10  -0.53982922 
    4000            0 1.0458036e+10  -0.53980042 
    4100            0 1.0588689e+10  -0.53971405 
    4200            0 1.0068308e+10   -0.5398033 
    4300            0 1.0502064e+10  -0.53981291 
    4400            0 1.0590544e+10   -0.5398346 
    4500            0 1.0411612e+10   -0.5397916 
    4600            0 1.0518596e+10  -0.53984868 
    4700            0 1.0386105e+10  -0.53977803 
    4800            0 1.029525e+10  -0.53970882 
    4900            0 1.0519112e+10  -0.53969616 
    5000            0 1.0335841e+10  -0.53976477 
Loop time of 0.471663 on 4 procs for 5000 steps with 1024 atoms

Performance: 0.092 tau/day, 10600.781 timesteps/s
95.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.067099   | 0.07105    | 0.077898   |   1.6 | 15.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0581     | 0.066084   | 0.072322   |   2.0 | 14.01
Output  | 0.0014644  | 0.002618   | 0.0037239  |   1.6 |  0.56
Modify  | 0.24817    | 0.25719    | 0.26697    |   1.3 | 54.53
Other   |            | 0.07472    |            |       | 15.84

Nlocal:        256.000 ave         256 max         256 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:        105.000 ave         105 max         105 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:        544.000 ave         544 max         544 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2176
Ave neighs/atom = 2.1250000
Neighbor list builds = 0
Dangerous builds = 0
reset_timestep  0


# MSD
compute         msd  all msd

thermo_style    custom step temp epair c_msd[*] c_press


timestep        0.00001
thermo          1000

# main run
run             20000
Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes
Step Temp E_pair c_msd[1] c_msd[2] c_msd[3] c_msd[4] c_press 
       0 1.0345945e+10            0            0            0            0            0  -0.53976477 
    1000    100114.28 0.0029703577  0.020320684  0.020950989            0  0.041271673  -0.43948247 
    2000    106825.83  0.020969054  0.039616412  0.039459167            0  0.079075578  -0.22765541 
    3000     105287.4  0.037343571  0.056828177  0.058639835            0   0.11546801  -0.11728136 
    4000    104522.23  0.052237136  0.080264931  0.080863543            0   0.16112847  0.033230576 
    5000    103277.94  0.053791862  0.099188864   0.10141444            0   0.20060331  0.073591503 
    6000    104252.87  0.073304776   0.11964238    0.1215576            0   0.24119999   0.22062305 
    7000    105184.19  0.089054043   0.13691291   0.14216478            0   0.27907769   0.29015692 
    8000    104211.82  0.072577918   0.15820522   0.15658491            0   0.31479013   0.25908291 
    9000    99242.172  0.071616004   0.17658708   0.17479704            0   0.35138412   0.26305532 
   10000    105070.83  0.077009979   0.20175025   0.19871513            0   0.40046538   0.34120567 
   11000    106421.07  0.098623061   0.22472634   0.22671582            0   0.45144216   0.44021335 
   12000    103209.85   0.12032847   0.25004966   0.25368441            0   0.50373406   0.57344873 
   13000    107156.89    0.1058386   0.27283231    0.2744873            0   0.54731961   0.47957408 
   14000     108119.3    0.1204768   0.29333677   0.30054535            0   0.59388213   0.51832639 
   15000    105477.62   0.12510026   0.32217621   0.32806599            0    0.6502422   0.50174158 
   16000    106676.27   0.10893618   0.34980866   0.36031184            0    0.7101205   0.44769198 
   17000    103048.41   0.10625673    0.3781797   0.37970499            0   0.75788468   0.42803898 
   18000     109454.8   0.10555778   0.40997694   0.41396777            0   0.82394471   0.41380982 
   19000    107459.73   0.11267582   0.43757738   0.43577856            0   0.87335594    0.4917748 
   20000     101991.9  0.084279008   0.45363612   0.46278076            0   0.91641688   0.41707912 
Loop time of 1.80877 on 4 procs for 20000 steps with 1024 atoms

Performance: 9553.439 tau/day, 11057.221 timesteps/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.34461    | 0.36424    | 0.40948    |   4.4 | 20.14
Neigh   | 0.0031493  | 0.003215   | 0.0032432  |   0.1 |  0.18
Comm    | 0.19538    | 0.20419    | 0.2104     |   1.2 | 11.29
Output  | 0.00054121 | 0.00087297 | 0.0018425  |   0.0 |  0.05
Modify  | 0.98335    | 1.0156     | 1.0791     |   3.8 | 56.15
Other   |            | 0.2207     |            |       | 12.20

Nlocal:        256.000 ave         261 max         252 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost:        93.0000 ave         100 max          83 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs:        662.250 ave         693 max         635 min
Histogram: 1 0 1 0 0 0 1 0 0 1

Total # of neighbors = 2649
Ave neighs/atom = 2.5869141
Neighbor list builds = 23
Dangerous builds = 0
Total wall time: 0:00:02
